2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]quinazolin-4-amine

C25H23ClFN5 — CID 91963464

IUPAC2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]quinazolin-4-amine
SMILESFc1ccc(CNc2nc(N3CCN(c4ccc(Cl)cc4)CC3)nc3ccccc23)cc1
InChIInChI=1S/C25H23ClFN5/c26-19-7-11-21(12-8-19)31-13-15-32(16-14-31)25-29-23-4-2-1-3-22(23)24(30-25)28-17-18-5-9-20(27)10-6-18/h1-12H,13-17H2,(H,28,29,30)
InChIKeyWWECGYKEVDKUDY-UHFFFAOYSA-N
MW447.95 g/mol
LogP5.36
Rot. Bonds5

About 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]quinazolin-4-amine

2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]quinazolin-4-amine (PubChem CID 91963464) has the molecular formula C25H23ClFN5 and a molecular weight of 447.95 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]quinazolin-4-amine
PubChem CID91963464
Molecular FormulaC25H23ClFN5
Molecular Weight447.95 g/mol
Exact Mass447.16
IUPAC Name2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]quinazolin-4-amine
SMILESFc1ccc(CNc2nc(N3CCN(c4ccc(Cl)cc4)CC3)nc3ccccc23)cc1
InChIInChI=1S/C25H23ClFN5/c26-19-7-11-21(12-8-19)31-13-15-32(16-14-31)25-29-23-4-2-1-3-22(23)24(30-25)28-17-18-5-9-20(27)10-6-18/h1-12H,13-17H2,(H,28,29,30)
InChIKeyWWECGYKEVDKUDY-UHFFFAOYSA-N
XLogP5.36
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.95
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[4-(2-fluoro-6-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine
CID 167810756
N-benzyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 7162551
N-benzyl-2-(4-ethylpiperazin-1-yl)quinazolin-4-amine
CID 2976210
N-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-4-amine
CID 71690843
N-[(4-fluorophenyl)methyl]-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-amine
CID 21004285
4-fluoro-N-[4-[[[7-methyl-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzamide
CID 68943848
N-[(4-methoxyphenyl)methyl]-2-morpholin-4-ylquinazolin-4-amine
CID 68516298
N-benzyl-2-(4-ethylsulfonylpiperazin-1-yl)quinazolin-4-amine
CID 25144317
N-[[4-(dimethylamino)phenyl]methyl]-2-piperidin-1-ylquinazolin-4-amine
CID 68721936
N-[(2-chlorophenyl)methyl]-2-[4-(2-chlorophenyl)piperazin-1-yl]quinazolin-4-amine
CID 71690751
N-(furan-2-ylmethyl)-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine;hydron;chloride
CID 660740
3-[[2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]propan-1-ol
CID 50947946

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]quinazolin-4-amine?
The IUPAC name of 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]quinazolin-4-amine (CID 91963464) is 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]quinazolin-4-amine.
What is the SMILES notation for 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]quinazolin-4-amine?
The canonical SMILES for 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]quinazolin-4-amine is Fc1ccc(CNc2nc(N3CCN(c4ccc(Cl)cc4)CC3)nc3ccccc23)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]quinazolin-4-amine?
The InChIKey is WWECGYKEVDKUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5/c26-19-7-11-21(12-8-19)31-13-15-32(16-14-31)25-29-23-4-2-1-3-22(23)24(30-25)28-17-18-5-9-20(27)10-6-18/h1-12H,13-17H2,(H,28,29,30).
What are the key properties of 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]quinazolin-4-amine?
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]quinazolin-4-amine has a molecular weight of 447.95 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]quinazolin-4-amine is sourced from PubChem (CID 91963464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).